Comanic Acid - ≥98% , CAS No.499-05-8

CAS: 499-05-8 Cat. No.: C153746 분자식: C₆H₄O₄ 분자량: 140.09 EC 번호: 679-617-8

등급 & 순도 ≥98%

Synonyms

ZB0605 | COMANICACID | DTXSID00486729 | SY026770 | Comanic Acid | MFCD00059958 | AMY19765 | 4-Oxo-4H-pyran-2-carboxylic acid, AldrichCPR | 4-OXOPYRAN-2-CARBOXYLIC ACID | SCHEMBL546936 | FT-0703985 | gamma-Pyrone-2-carboxylic Acid | UFMDRPPBUAPWBK-UHFFFAOY

Storage

Room temperature

Shipped In

Normal

사양

동의어

ZB0605 | COMANICACID | DTXSID00486729 | SY026770 | Comanic Acid | MFCD00059958 | AMY19765 | 4-Oxo-4H-pyran-2-carboxylic acid, AldrichCPR | 4-OXOPYRAN-2-CARBOXYLIC ACID | SCHEMBL546936 | FT-0703985 | gamma-Pyrone-2-carboxylic Acid | UFMDRPPBUAPWBK-UHFFFAOY

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

488198021

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488198021

정식 스마일

C1=COC(=CC1=O)C(=O)O

IUPAC Name

4-oxopyran-2-carboxylic acid

InChIKey

UFMDRPPBUAPWBK-UHFFFAOYSA-N

INCHI

1S/C6H4O4/c7-4-1-2-10-5(3-4)6(8)9/h1-3H,(H,8,9)

이성체 SMILES

C1=COC(=CC1=O)C(=O)O

분자량

140.09

Reaxy-Rn

119651

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=119651&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyrans
      • Subclass Pyranones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyrans
• Subclass: Pyranones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranones and derivatives
• Alternative Parents: Heteroaromatic compounds Cyclic ketones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyranone - Heteroaromatic compound - Cyclic ketone - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 분자량: 140.090 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 140.011 Da
• Monoisotopic Mass: 140.011 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 236.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1